N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 678313
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(C(c1scnc1)C)C
• Canonical SMILES: O=C(N(C(c1cncs1)C)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-13(15-10-18-12-23-15)20(2)16(22)11-21-9-8-19-17(21)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: DGUCEAMPADEQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-phenylimidazol-1-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• 别名: N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5914723
• LogD (pH = 7.4): 2.1352105
• Log P: 2.1538954
• 摩尔折射率: 100.7352 cm^3
• 极化性: 35.187683 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5